Information card for entry 2236957

Structure parameters

• Chemical name: 1-[(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-5-methylindolizine- 3-carbonitrile
• Formula: C16 H14 N4 O
• Calculated formula: C16 H14 N4 O
• SMILES: c1(cccc2c(cc(C#N)n12)C(=O)n1c(cc(C)n1)C)C
• Title of publication: 1-[(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-5-methylindolizine-3-carbonitrile
• Authors of publication: Gu, Wei-Jin; Xie, Wen-Li; Wang, Ting-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3399
• a: 8.5911 ± 0.0018 Å
• b: 23.376 ± 0.0015 Å
• c: 7.5816 ± 0.0012 Å
• α: 90°
• β: 114.775 ± 0.003°
• γ: 90°
• Cell volume: 1382.4 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes